Local-density-functional calculation of photoelectron spectra of fullerenes

Abstract

We have calculated the electronic structure of several hollow-carbon-cage molecules—the ‘‘fullerenes’’—via an all-electron Gaussian-orbital-based local-density-functional approach. Starting with the one-electron wave functions and eigenvalues obtained from these calculations, we have further calculated spherically averaged cross sections for photoelectron emission, using a first-order time-dependent perturbation-theory approach. We present results for ${\mathrm{C}}_{60}$ (the sixty-atom molecule with truncated-pentagonal-icosahedron structure), ${\mathrm{C}}_{70}$, and ${\mathrm{C}}_{84}$, and compare these theoretical predictions with recent experimental results for ${\mathrm{C}}_{60}$.